USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -165:sc= -0.448 (180deg=-0.939) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.032 -0.884 -2.716 1.00 40.03 N ATOM 2 CA VAL A 1 1.653 0.061 -1.672 1.00 62.43 C ATOM 3 C VAL A 1 2.070 1.481 -2.038 1.00 60.44 C ATOM 4 O VAL A 1 1.730 2.438 -1.343 1.00 51.44 O ATOM 5 CB VAL A 1 2.285 -0.315 -0.319 1.00 22.41 C ATOM 6 CG1 VAL A 1 1.677 0.512 0.803 1.00 40.40 C ATOM 7 CG2 VAL A 1 2.116 -1.803 -0.047 1.00 41.43 C ATOM 0 H1 VAL A 1 1.526 -1.781 -2.573 1.00 40.03 H new ATOM 0 H2 VAL A 1 1.784 -0.491 -3.646 1.00 40.03 H new ATOM 0 H3 VAL A 1 3.057 -1.055 -2.674 1.00 40.03 H new ATOM 0 HA VAL A 1 0.568 0.016 -1.583 1.00 62.43 H new ATOM 0 HB VAL A 1 3.352 -0.095 -0.363 1.00 22.41 H new ATOM 0 HG11 VAL A 1 2.136 0.232 1.751 1.00 40.40 H new ATOM 0 HG12 VAL A 1 1.855 1.570 0.612 1.00 40.40 H new ATOM 0 HG13 VAL A 1 0.604 0.327 0.851 1.00 40.40 H new ATOM 0 HG21 VAL A 1 2.568 -2.051 0.913 1.00 41.43 H new ATOM 0 HG22 VAL A 1 1.055 -2.050 -0.023 1.00 41.43 H new ATOM 0 HG23 VAL A 1 2.604 -2.375 -0.836 1.00 41.43 H new ATOM 17 N LYS A 2 2.809 1.610 -3.135 1.00 52.21 N ATOM 18 CA LYS A 2 3.272 2.914 -3.597 1.00 32.53 C ATOM 19 C LYS A 2 2.167 3.649 -4.348 1.00 34.11 C ATOM 20 O LYS A 2 2.215 4.868 -4.506 1.00 61.11 O ATOM 21 CB LYS A 2 4.497 2.752 -4.500 1.00 33.01 C ATOM 22 CG LYS A 2 4.158 2.291 -5.907 1.00 23.21 C ATOM 23 CD LYS A 2 3.954 3.468 -6.846 1.00 13.04 C ATOM 24 CE LYS A 2 5.248 3.853 -7.546 1.00 55.43 C ATOM 25 NZ LYS A 2 5.488 5.322 -7.499 1.00 11.35 N ATOM 0 H LYS A 2 3.100 0.827 -3.721 1.00 52.21 H new ATOM 0 HA LYS A 2 3.548 3.505 -2.723 1.00 32.53 H new ATOM 0 HB2 LYS A 2 5.025 3.704 -4.556 1.00 33.01 H new ATOM 0 HB3 LYS A 2 5.180 2.034 -4.046 1.00 33.01 H new ATOM 0 HG2 LYS A 2 4.959 1.657 -6.286 1.00 23.21 H new ATOM 0 HG3 LYS A 2 3.254 1.682 -5.883 1.00 23.21 H new ATOM 0 HD2 LYS A 2 3.198 3.215 -7.590 1.00 13.04 H new ATOM 0 HD3 LYS A 2 3.575 4.322 -6.284 1.00 13.04 H new ATOM 0 HE2 LYS A 2 6.083 3.333 -7.077 1.00 55.43 H new ATOM 0 HE3 LYS A 2 5.211 3.524 -8.585 1.00 55.43 H new ATOM 0 HZ1 LYS A 2 6.379 5.544 -7.987 1.00 11.35 H new ATOM 0 HZ2 LYS A 2 4.704 5.817 -7.969 1.00 11.35 H new ATOM 0 HZ3 LYS A 2 5.549 5.632 -6.508 1.00 11.35 H new ATOM 39 N GLY A 3 1.170 2.899 -4.808 1.00 74.11 N ATOM 40 CA GLY A 3 0.066 3.498 -5.536 1.00 31.52 C ATOM 41 C GLY A 3 -0.775 4.410 -4.665 1.00 75.14 C ATOM 42 O GLY A 3 -1.271 5.437 -5.129 1.00 11.12 O ATOM 0 H GLY A 3 1.107 1.888 -4.690 1.00 74.11 H new ATOM 0 HA2 GLY A 3 0.457 4.066 -6.380 1.00 31.52 H new ATOM 0 HA3 GLY A 3 -0.565 2.710 -5.947 1.00 31.52 H new ATOM 46 N ARG A 4 -0.939 4.034 -3.401 1.00 64.02 N ATOM 47 CA ARG A 4 -1.728 4.825 -2.465 1.00 34.41 C ATOM 48 C ARG A 4 -1.052 6.162 -2.177 1.00 32.20 C ATOM 49 O ARG A 4 -1.715 7.196 -2.082 1.00 65.50 O ATOM 50 CB ARG A 4 -1.934 4.053 -1.160 1.00 2.32 C ATOM 51 CG ARG A 4 -2.586 2.694 -1.352 1.00 24.31 C ATOM 52 CD ARG A 4 -4.025 2.828 -1.824 1.00 61.32 C ATOM 53 NE ARG A 4 -4.940 2.014 -1.028 1.00 51.32 N ATOM 54 CZ ARG A 4 -4.985 0.688 -1.087 1.00 1.04 C ATOM 55 NH1 ARG A 4 -4.170 0.029 -1.899 1.00 53.00 N ATOM 56 NH2 ARG A 4 -5.846 0.018 -0.331 1.00 5.13 N ATOM 0 H ARG A 4 -0.536 3.186 -3.002 1.00 64.02 H new ATOM 0 HA ARG A 4 -2.699 5.020 -2.921 1.00 34.41 H new ATOM 0 HB2 ARG A 4 -0.969 3.918 -0.672 1.00 2.32 H new ATOM 0 HB3 ARG A 4 -2.550 4.650 -0.488 1.00 2.32 H new ATOM 0 HG2 ARG A 4 -2.016 2.115 -2.079 1.00 24.31 H new ATOM 0 HG3 ARG A 4 -2.560 2.141 -0.413 1.00 24.31 H new ATOM 0 HD2 ARG A 4 -4.329 3.873 -1.769 1.00 61.32 H new ATOM 0 HD3 ARG A 4 -4.092 2.531 -2.871 1.00 61.32 H new ATOM 0 HE ARG A 4 -5.580 2.490 -0.392 1.00 51.32 H new ATOM 0 HH11 ARG A 4 -3.506 0.540 -2.480 1.00 53.00 H new ATOM 0 HH12 ARG A 4 -4.207 -0.989 -1.942 1.00 53.00 H new ATOM 0 HH21 ARG A 4 -6.474 0.522 0.296 1.00 5.13 H new ATOM 0 HH22 ARG A 4 -5.880 -1.000 -0.377 1.00 5.13 H new ATOM 70 N ILE A 5 0.269 6.133 -2.039 1.00 10.12 N ATOM 71 CA ILE A 5 1.034 7.343 -1.762 1.00 60.44 C ATOM 72 C ILE A 5 1.379 8.081 -3.051 1.00 44.11 C ATOM 73 O ILE A 5 1.690 9.272 -3.032 1.00 11.32 O ATOM 74 CB ILE A 5 2.335 7.024 -1.002 1.00 11.31 C ATOM 75 CG1 ILE A 5 3.013 8.317 -0.544 1.00 13.25 C ATOM 76 CG2 ILE A 5 3.275 6.209 -1.878 1.00 15.12 C ATOM 77 CD1 ILE A 5 3.354 8.331 0.930 1.00 63.20 C ATOM 0 H ILE A 5 0.832 5.286 -2.114 1.00 10.12 H new ATOM 0 HA ILE A 5 0.406 7.979 -1.139 1.00 60.44 H new ATOM 0 HB ILE A 5 2.088 6.433 -0.120 1.00 11.31 H new ATOM 0 HG12 ILE A 5 3.926 8.463 -1.121 1.00 13.25 H new ATOM 0 HG13 ILE A 5 2.358 9.159 -0.765 1.00 13.25 H new ATOM 0 HG21 ILE A 5 4.190 5.992 -1.326 1.00 15.12 H new ATOM 0 HG22 ILE A 5 2.791 5.274 -2.160 1.00 15.12 H new ATOM 0 HG23 ILE A 5 3.519 6.776 -2.776 1.00 15.12 H new ATOM 0 HD11 ILE A 5 3.832 9.277 1.184 1.00 63.20 H new ATOM 0 HD12 ILE A 5 2.442 8.216 1.516 1.00 63.20 H new ATOM 0 HD13 ILE A 5 4.034 7.509 1.154 1.00 63.20 H new ATOM 89 N ASP A 6 1.321 7.367 -4.169 1.00 64.35 N ATOM 90 CA ASP A 6 1.625 7.955 -5.469 1.00 21.40 C ATOM 91 C ASP A 6 0.554 8.963 -5.873 1.00 30.10 C ATOM 92 O ASP A 6 0.851 9.986 -6.488 1.00 44.31 O ATOM 93 CB ASP A 6 1.741 6.862 -6.533 1.00 24.45 C ATOM 94 CG ASP A 6 1.798 7.426 -7.939 1.00 34.44 C ATOM 95 OD1 ASP A 6 2.843 8.001 -8.305 1.00 64.12 O ATOM 96 OD2 ASP A 6 0.795 7.293 -8.672 1.00 65.42 O ATOM 0 H ASP A 6 1.066 6.380 -4.202 1.00 64.35 H new ATOM 0 HA ASP A 6 2.579 8.477 -5.390 1.00 21.40 H new ATOM 0 HB2 ASP A 6 2.637 6.270 -6.346 1.00 24.45 H new ATOM 0 HB3 ASP A 6 0.890 6.186 -6.450 1.00 24.45 H new ATOM 101 N ALA A 7 -0.693 8.665 -5.524 1.00 13.33 N ATOM 102 CA ALA A 7 -1.808 9.546 -5.849 1.00 34.10 C ATOM 103 C ALA A 7 -1.613 10.928 -5.236 1.00 51.51 C ATOM 104 O ALA A 7 -1.618 11.947 -5.928 1.00 21.12 O ATOM 105 CB ALA A 7 -3.119 8.936 -5.373 1.00 63.14 C ATOM 0 H ALA A 7 -0.957 7.820 -5.016 1.00 13.33 H new ATOM 0 HA ALA A 7 -1.845 9.660 -6.932 1.00 34.10 H new ATOM 0 HB1 ALA A 7 -3.943 9.605 -5.622 1.00 63.14 H new ATOM 0 HB2 ALA A 7 -3.271 7.974 -5.862 1.00 63.14 H new ATOM 0 HB3 ALA A 7 -3.082 8.792 -4.293 1.00 63.14 H new ATOM 111 N PRO A 8 -1.438 10.968 -3.907 1.00 23.01 N ATOM 112 CA PRO A 8 -1.238 12.220 -3.172 1.00 4.33 C ATOM 113 C PRO A 8 0.116 12.856 -3.468 1.00 3.42 C ATOM 114 O PRO A 8 0.265 14.077 -3.411 1.00 10.22 O ATOM 115 CB PRO A 8 -1.316 11.787 -1.706 1.00 2.44 C ATOM 116 CG PRO A 8 -0.924 10.350 -1.714 1.00 34.03 C ATOM 117 CD PRO A 8 -1.421 9.793 -3.019 1.00 45.14 C ATOM 0 HA PRO A 8 -1.973 12.976 -3.447 1.00 4.33 H new ATOM 0 HB2 PRO A 8 -0.644 12.377 -1.083 1.00 2.44 H new ATOM 0 HB3 PRO A 8 -2.321 11.921 -1.307 1.00 2.44 H new ATOM 0 HG2 PRO A 8 0.157 10.240 -1.629 1.00 34.03 H new ATOM 0 HG3 PRO A 8 -1.366 9.820 -0.870 1.00 34.03 H new ATOM 0 HD2 PRO A 8 -0.763 9.012 -3.399 1.00 45.14 H new ATOM 0 HD3 PRO A 8 -2.413 9.353 -2.916 1.00 45.14 H new ATOM 125 N ASP A 9 1.100 12.022 -3.784 1.00 61.14 N ATOM 126 CA ASP A 9 2.442 12.503 -4.091 1.00 41.32 C ATOM 127 C ASP A 9 2.523 13.007 -5.529 1.00 2.12 C ATOM 128 O ASP A 9 3.450 13.731 -5.893 1.00 2.14 O ATOM 129 CB ASP A 9 3.469 11.392 -3.868 1.00 70.14 C ATOM 130 CG ASP A 9 3.700 11.103 -2.398 1.00 40.31 C ATOM 131 OD1 ASP A 9 2.806 11.416 -1.585 1.00 12.41 O ATOM 132 OD2 ASP A 9 4.775 10.565 -2.061 1.00 5.24 O ATOM 0 H ASP A 9 0.994 11.009 -3.834 1.00 61.14 H new ATOM 0 HA ASP A 9 2.666 13.333 -3.421 1.00 41.32 H new ATOM 0 HB2 ASP A 9 3.130 10.483 -4.365 1.00 70.14 H new ATOM 0 HB3 ASP A 9 4.413 11.676 -4.332 1.00 70.14 H new ATOM 137 N PHE A 10 1.547 12.618 -6.343 1.00 1.44 N ATOM 138 CA PHE A 10 1.509 13.029 -7.741 1.00 60.24 C ATOM 139 C PHE A 10 1.491 14.550 -7.862 1.00 24.24 C ATOM 140 O PHE A 10 2.322 15.154 -8.541 1.00 20.24 O ATOM 141 CB PHE A 10 0.281 12.437 -8.435 1.00 75.23 C ATOM 142 CG PHE A 10 0.608 11.682 -9.692 1.00 35.53 C ATOM 143 CD1 PHE A 10 1.244 12.312 -10.749 1.00 32.31 C ATOM 144 CD2 PHE A 10 0.278 10.341 -9.816 1.00 1.43 C ATOM 145 CE1 PHE A 10 1.547 11.619 -11.906 1.00 55.54 C ATOM 146 CE2 PHE A 10 0.579 9.644 -10.970 1.00 73.04 C ATOM 147 CZ PHE A 10 1.212 10.284 -12.018 1.00 5.15 C ATOM 0 H PHE A 10 0.772 12.019 -6.058 1.00 1.44 H new ATOM 0 HA PHE A 10 2.410 12.655 -8.228 1.00 60.24 H new ATOM 0 HB2 PHE A 10 -0.231 11.769 -7.742 1.00 75.23 H new ATOM 0 HB3 PHE A 10 -0.414 13.242 -8.674 1.00 75.23 H new ATOM 0 HD1 PHE A 10 1.506 13.357 -10.668 1.00 32.31 H new ATOM 0 HD2 PHE A 10 -0.220 9.836 -9.001 1.00 1.43 H new ATOM 0 HE1 PHE A 10 2.045 12.121 -12.722 1.00 55.54 H new ATOM 0 HE2 PHE A 10 0.320 8.599 -11.053 1.00 73.04 H new ATOM 0 HZ PHE A 10 1.444 9.742 -12.923 1.00 5.15 H new ATOM 157 N PRO A 11 0.521 15.185 -7.187 1.00 65.11 N ATOM 158 CA PRO A 11 0.371 16.643 -7.202 1.00 42.00 C ATOM 159 C PRO A 11 1.493 17.349 -6.448 1.00 52.20 C ATOM 160 O PRO A 11 1.829 18.495 -6.747 1.00 21.02 O ATOM 161 CB PRO A 11 -0.970 16.869 -6.500 1.00 20.44 C ATOM 162 CG PRO A 11 -1.146 15.674 -5.626 1.00 42.44 C ATOM 163 CD PRO A 11 -0.503 14.529 -6.358 1.00 21.55 C ATOM 0 HA PRO A 11 0.411 17.046 -8.214 1.00 42.00 H new ATOM 0 HB2 PRO A 11 -0.961 17.789 -5.916 1.00 20.44 H new ATOM 0 HB3 PRO A 11 -1.784 16.957 -7.220 1.00 20.44 H new ATOM 0 HG2 PRO A 11 -0.677 15.829 -4.654 1.00 42.44 H new ATOM 0 HG3 PRO A 11 -2.202 15.476 -5.443 1.00 42.44 H new ATOM 0 HD2 PRO A 11 -0.061 13.809 -5.669 1.00 21.55 H new ATOM 0 HD3 PRO A 11 -1.225 13.985 -6.967 1.00 21.55 H new ATOM 171 N SER A 12 2.069 16.658 -5.470 1.00 34.24 N ATOM 172 CA SER A 12 3.151 17.221 -4.670 1.00 72.54 C ATOM 173 C SER A 12 4.489 17.077 -5.390 1.00 33.35 C ATOM 174 O SER A 12 5.454 17.772 -5.073 1.00 52.23 O ATOM 175 CB SER A 12 3.216 16.533 -3.305 1.00 61.45 C ATOM 176 OG SER A 12 2.473 17.252 -2.336 1.00 64.40 O ATOM 0 H SER A 12 1.805 15.707 -5.212 1.00 34.24 H new ATOM 0 HA SER A 12 2.949 18.282 -4.524 1.00 72.54 H new ATOM 0 HB2 SER A 12 2.827 15.518 -3.387 1.00 61.45 H new ATOM 0 HB3 SER A 12 4.255 16.451 -2.984 1.00 61.45 H new ATOM 0 HG SER A 12 2.529 16.791 -1.473 1.00 64.40 H new ATOM 182 N SER A 13 4.538 16.169 -6.359 1.00 34.30 N ATOM 183 CA SER A 13 5.757 15.930 -7.122 1.00 24.45 C ATOM 184 C SER A 13 6.257 17.219 -7.765 1.00 42.33 C ATOM 185 O SER A 13 7.417 17.606 -7.621 1.00 42.14 O ATOM 186 CB SER A 13 5.512 14.871 -8.198 1.00 73.21 C ATOM 187 OG SER A 13 6.421 13.792 -8.069 1.00 60.40 O ATOM 0 H SER A 13 3.747 15.587 -6.634 1.00 34.30 H new ATOM 0 HA SER A 13 6.521 15.568 -6.434 1.00 24.45 H new ATOM 0 HB2 SER A 13 4.490 14.500 -8.122 1.00 73.21 H new ATOM 0 HB3 SER A 13 5.615 15.321 -9.185 1.00 73.21 H new ATOM 0 HG SER A 13 6.242 13.128 -8.767 1.00 60.40 H new ATOM 193 N PRO A 14 5.361 17.902 -8.493 1.00 41.13 N ATOM 194 CA PRO A 14 5.687 19.159 -9.174 1.00 32.11 C ATOM 195 C PRO A 14 5.912 20.306 -8.195 1.00 43.54 C ATOM 196 O PRO A 14 6.545 21.307 -8.532 1.00 70.34 O ATOM 197 CB PRO A 14 4.450 19.426 -10.036 1.00 4.22 C ATOM 198 CG PRO A 14 3.342 18.716 -9.338 1.00 53.53 C ATOM 199 CD PRO A 14 3.961 17.500 -8.708 1.00 31.14 C ATOM 0 HA PRO A 14 6.613 19.086 -9.744 1.00 32.11 H new ATOM 0 HB2 PRO A 14 4.247 20.494 -10.117 1.00 4.22 H new ATOM 0 HB3 PRO A 14 4.585 19.049 -11.050 1.00 4.22 H new ATOM 0 HG2 PRO A 14 2.883 19.355 -8.584 1.00 53.53 H new ATOM 0 HG3 PRO A 14 2.556 18.435 -10.039 1.00 53.53 H new ATOM 0 HD2 PRO A 14 3.470 17.239 -7.771 1.00 31.14 H new ATOM 0 HD3 PRO A 14 3.889 16.629 -9.359 1.00 31.14 H new ATOM 207 N ALA A 15 5.391 20.155 -6.982 1.00 71.24 N ATOM 208 CA ALA A 15 5.538 21.178 -5.954 1.00 71.43 C ATOM 209 C ALA A 15 6.895 21.074 -5.267 1.00 31.23 C ATOM 210 O ALA A 15 7.550 22.084 -5.010 1.00 12.52 O ATOM 211 CB ALA A 15 4.416 21.064 -4.933 1.00 22.04 C ATOM 0 H ALA A 15 4.863 19.334 -6.687 1.00 71.24 H new ATOM 0 HA ALA A 15 5.478 22.154 -6.435 1.00 71.43 H new ATOM 0 HB1 ALA A 15 4.538 21.834 -4.171 1.00 22.04 H new ATOM 0 HB2 ALA A 15 3.456 21.196 -5.432 1.00 22.04 H new ATOM 0 HB3 ALA A 15 4.449 20.081 -4.464 1.00 22.04 H new ATOM 217 N ILE A 16 7.311 19.847 -4.971 1.00 13.03 N ATOM 218 CA ILE A 16 8.590 19.612 -4.313 1.00 42.50 C ATOM 219 C ILE A 16 9.749 19.781 -5.289 1.00 43.24 C ATOM 220 O ILE A 16 10.823 20.257 -4.919 1.00 24.11 O ATOM 221 CB ILE A 16 8.655 18.203 -3.695 1.00 4.42 C ATOM 222 CG1 ILE A 16 8.562 17.138 -4.789 1.00 24.10 C ATOM 223 CG2 ILE A 16 7.542 18.021 -2.674 1.00 62.21 C ATOM 224 CD1 ILE A 16 8.547 15.723 -4.255 1.00 32.24 C ATOM 0 H ILE A 16 6.781 19.000 -5.177 1.00 13.03 H new ATOM 0 HA ILE A 16 8.677 20.352 -3.518 1.00 42.50 H new ATOM 0 HB ILE A 16 9.611 18.089 -3.185 1.00 4.42 H new ATOM 0 HG12 ILE A 16 7.657 17.307 -5.373 1.00 24.10 H new ATOM 0 HG13 ILE A 16 9.406 17.252 -5.469 1.00 24.10 H new ATOM 0 HG21 ILE A 16 7.601 17.020 -2.246 1.00 62.21 H new ATOM 0 HG22 ILE A 16 7.650 18.762 -1.882 1.00 62.21 H new ATOM 0 HG23 ILE A 16 6.576 18.150 -3.162 1.00 62.21 H new ATOM 0 HD11 ILE A 16 8.480 15.021 -5.086 1.00 32.24 H new ATOM 0 HD12 ILE A 16 9.463 15.536 -3.695 1.00 32.24 H new ATOM 0 HD13 ILE A 16 7.687 15.591 -3.598 1.00 32.24 H new ATOM 236 N LEU A 17 9.525 19.390 -6.539 1.00 15.31 N ATOM 237 CA LEU A 17 10.550 19.500 -7.571 1.00 33.20 C ATOM 238 C LEU A 17 10.688 20.941 -8.051 1.00 15.11 C ATOM 239 O LEU A 17 11.769 21.373 -8.449 1.00 14.03 O ATOM 240 CB LEU A 17 10.212 18.587 -8.751 1.00 45.35 C ATOM 241 CG LEU A 17 11.404 17.965 -9.481 1.00 12.41 C ATOM 242 CD1 LEU A 17 12.270 19.047 -10.108 1.00 11.25 C ATOM 243 CD2 LEU A 17 12.224 17.108 -8.528 1.00 42.12 C ATOM 0 H LEU A 17 8.642 18.994 -6.862 1.00 15.31 H new ATOM 0 HA LEU A 17 11.501 19.189 -7.139 1.00 33.20 H new ATOM 0 HB2 LEU A 17 9.572 17.782 -8.390 1.00 45.35 H new ATOM 0 HB3 LEU A 17 9.628 19.159 -9.472 1.00 45.35 H new ATOM 0 HG LEU A 17 11.025 17.326 -10.278 1.00 12.41 H new ATOM 0 HD11 LEU A 17 13.113 18.586 -10.623 1.00 11.25 H new ATOM 0 HD12 LEU A 17 11.678 19.619 -10.822 1.00 11.25 H new ATOM 0 HD13 LEU A 17 12.641 19.713 -9.329 1.00 11.25 H new ATOM 0 HD21 LEU A 17 13.068 16.673 -9.064 1.00 42.12 H new ATOM 0 HD22 LEU A 17 12.593 17.726 -7.709 1.00 42.12 H new ATOM 0 HD23 LEU A 17 11.599 16.310 -8.127 1.00 42.12 H new ATOM 255 N GLY A 18 9.584 21.682 -8.008 1.00 61.23 N ATOM 256 CA GLY A 18 9.604 23.067 -8.440 1.00 13.45 C ATOM 257 C GLY A 18 10.107 24.004 -7.359 1.00 71.20 C ATOM 258 O GLY A 18 10.694 25.045 -7.653 1.00 41.31 O ATOM 0 H GLY A 18 8.677 21.348 -7.682 1.00 61.23 H new ATOM 0 HA2 GLY A 18 10.238 23.160 -9.322 1.00 13.45 H new ATOM 0 HA3 GLY A 18 8.599 23.366 -8.737 1.00 13.45 H new ATOM 262 N LYS A 19 9.876 23.635 -6.104 1.00 32.33 N ATOM 263 CA LYS A 19 10.309 24.449 -4.974 1.00 60.42 C ATOM 264 C LYS A 19 11.786 24.217 -4.671 1.00 50.15 C ATOM 265 O LYS A 19 12.484 25.120 -4.212 1.00 11.34 O ATOM 266 CB LYS A 19 9.468 24.129 -3.736 1.00 54.25 C ATOM 267 CG LYS A 19 9.847 22.821 -3.064 1.00 72.03 C ATOM 268 CD LYS A 19 10.869 23.037 -1.961 1.00 61.31 C ATOM 269 CE LYS A 19 10.315 22.638 -0.602 1.00 13.42 C ATOM 270 NZ LYS A 19 10.233 21.159 -0.448 1.00 0.52 N ATOM 0 H LYS A 19 9.391 22.777 -5.843 1.00 32.33 H new ATOM 0 HA LYS A 19 10.170 25.497 -5.239 1.00 60.42 H new ATOM 0 HB2 LYS A 19 9.573 24.941 -3.016 1.00 54.25 H new ATOM 0 HB3 LYS A 19 8.417 24.090 -4.022 1.00 54.25 H new ATOM 0 HG2 LYS A 19 8.955 22.353 -2.648 1.00 72.03 H new ATOM 0 HG3 LYS A 19 10.251 22.133 -3.807 1.00 72.03 H new ATOM 0 HD2 LYS A 19 11.765 22.455 -2.175 1.00 61.31 H new ATOM 0 HD3 LYS A 19 11.167 24.085 -1.940 1.00 61.31 H new ATOM 0 HE2 LYS A 19 10.948 23.050 0.183 1.00 13.42 H new ATOM 0 HE3 LYS A 19 9.324 23.072 -0.473 1.00 13.42 H new ATOM 0 HZ1 LYS A 19 9.851 20.928 0.491 1.00 0.52 H new ATOM 0 HZ2 LYS A 19 9.608 20.768 -1.182 1.00 0.52 H new ATOM 0 HZ3 LYS A 19 11.183 20.747 -0.546 1.00 0.52 H new ATOM 284 N ALA A 20 12.256 23.002 -4.934 1.00 33.21 N ATOM 285 CA ALA A 20 13.650 22.653 -4.693 1.00 4.43 C ATOM 286 C ALA A 20 14.575 23.397 -5.650 1.00 64.34 C ATOM 287 O ALA A 20 15.698 23.752 -5.293 1.00 40.42 O ATOM 288 CB ALA A 20 13.849 21.151 -4.824 1.00 21.45 C ATOM 0 H ALA A 20 11.691 22.243 -5.314 1.00 33.21 H new ATOM 0 HA ALA A 20 13.903 22.954 -3.676 1.00 4.43 H new ATOM 0 HB1 ALA A 20 14.895 20.905 -4.641 1.00 21.45 H new ATOM 0 HB2 ALA A 20 13.223 20.636 -4.095 1.00 21.45 H new ATOM 0 HB3 ALA A 20 13.572 20.834 -5.829 1.00 21.45 H new ATOM 294 N ALA A 21 14.097 23.627 -6.869 1.00 12.35 N ATOM 295 CA ALA A 21 14.881 24.329 -7.877 1.00 53.41 C ATOM 296 C ALA A 21 14.999 25.813 -7.546 1.00 11.23 C ATOM 297 O ALA A 21 16.059 26.416 -7.717 1.00 0.24 O ATOM 298 CB ALA A 21 14.260 24.142 -9.253 1.00 74.23 C ATOM 0 H ALA A 21 13.170 23.337 -7.182 1.00 12.35 H new ATOM 0 HA ALA A 21 15.885 23.903 -7.882 1.00 53.41 H new ATOM 0 HB1 ALA A 21 14.856 24.672 -9.996 1.00 74.23 H new ATOM 0 HB2 ALA A 21 14.233 23.080 -9.499 1.00 74.23 H new ATOM 0 HB3 ALA A 21 13.245 24.540 -9.251 1.00 74.23 H new ATOM 304 N THR A 22 13.903 26.398 -7.071 1.00 43.01 N ATOM 305 CA THR A 22 13.884 27.812 -6.718 1.00 33.24 C ATOM 306 C THR A 22 14.491 28.042 -5.339 1.00 11.25 C ATOM 307 O THR A 22 14.957 29.139 -5.030 1.00 51.34 O ATOM 308 CB THR A 22 12.450 28.375 -6.736 1.00 3.53 C ATOM 309 OG1 THR A 22 12.474 29.782 -6.467 1.00 35.22 O ATOM 310 CG2 THR A 22 11.579 27.672 -5.706 1.00 60.43 C ATOM 0 H THR A 22 13.018 25.914 -6.922 1.00 43.01 H new ATOM 0 HA THR A 22 14.481 28.334 -7.466 1.00 33.24 H new ATOM 0 HB THR A 22 12.027 28.201 -7.725 1.00 3.53 H new ATOM 0 HG1 THR A 22 11.559 30.133 -6.482 1.00 35.22 H new ATOM 0 HG21 THR A 22 10.571 28.087 -5.738 1.00 60.43 H new ATOM 0 HG22 THR A 22 11.540 26.606 -5.929 1.00 60.43 H new ATOM 0 HG23 THR A 22 12.001 27.819 -4.712 1.00 60.43 H new ATOM 318 N ASP A 23 14.483 27.002 -4.513 1.00 20.24 N ATOM 319 CA ASP A 23 15.035 27.091 -3.166 1.00 22.43 C ATOM 320 C ASP A 23 16.560 27.095 -3.203 1.00 22.52 C ATOM 321 O ASP A 23 17.209 27.805 -2.435 1.00 15.25 O ATOM 322 CB ASP A 23 14.536 25.926 -2.309 1.00 64.32 C ATOM 323 CG ASP A 23 13.194 26.213 -1.667 1.00 34.03 C ATOM 324 OD1 ASP A 23 12.484 27.118 -2.154 1.00 65.42 O ATOM 325 OD2 ASP A 23 12.852 25.534 -0.676 1.00 23.43 O ATOM 0 H ASP A 23 14.100 26.087 -4.752 1.00 20.24 H new ATOM 0 HA ASP A 23 14.698 28.028 -2.723 1.00 22.43 H new ATOM 0 HB2 ASP A 23 14.456 25.032 -2.928 1.00 64.32 H new ATOM 0 HB3 ASP A 23 15.269 25.711 -1.531 1.00 64.32 H new ATOM 330 N VAL A 24 17.127 26.295 -4.101 1.00 4.04 N ATOM 331 CA VAL A 24 18.576 26.206 -4.238 1.00 42.11 C ATOM 332 C VAL A 24 19.146 27.468 -4.875 1.00 43.32 C ATOM 333 O VAL A 24 20.246 27.906 -4.536 1.00 70.32 O ATOM 334 CB VAL A 24 18.986 24.987 -5.085 1.00 72.32 C ATOM 335 CG1 VAL A 24 20.496 24.938 -5.256 1.00 25.24 C ATOM 336 CG2 VAL A 24 18.470 23.702 -4.454 1.00 4.34 C ATOM 0 H VAL A 24 16.605 25.700 -4.744 1.00 4.04 H new ATOM 0 HA VAL A 24 18.983 26.094 -3.233 1.00 42.11 H new ATOM 0 HB VAL A 24 18.536 25.086 -6.073 1.00 72.32 H new ATOM 0 HG11 VAL A 24 20.766 24.070 -5.857 1.00 25.24 H new ATOM 0 HG12 VAL A 24 20.835 25.845 -5.756 1.00 25.24 H new ATOM 0 HG13 VAL A 24 20.971 24.864 -4.278 1.00 25.24 H new ATOM 0 HG21 VAL A 24 18.769 22.851 -5.066 1.00 4.34 H new ATOM 0 HG22 VAL A 24 18.888 23.594 -3.453 1.00 4.34 H new ATOM 0 HG23 VAL A 24 17.382 23.739 -4.390 1.00 4.34 H new ATOM 346 N VAL A 25 18.390 28.051 -5.801 1.00 24.24 N ATOM 347 CA VAL A 25 18.819 29.265 -6.485 1.00 22.30 C ATOM 348 C VAL A 25 18.811 30.461 -5.540 1.00 30.35 C ATOM 349 O VAL A 25 19.677 31.331 -5.616 1.00 42.41 O ATOM 350 CB VAL A 25 17.918 29.575 -7.695 1.00 64.22 C ATOM 351 CG1 VAL A 25 18.361 30.862 -8.374 1.00 55.03 C ATOM 352 CG2 VAL A 25 17.928 28.413 -8.678 1.00 3.44 C ATOM 0 H VAL A 25 17.478 27.702 -6.094 1.00 24.24 H new ATOM 0 HA VAL A 25 19.836 29.089 -6.834 1.00 22.30 H new ATOM 0 HB VAL A 25 16.897 29.712 -7.340 1.00 64.22 H new ATOM 0 HG11 VAL A 25 17.713 31.065 -9.227 1.00 55.03 H new ATOM 0 HG12 VAL A 25 18.298 31.688 -7.665 1.00 55.03 H new ATOM 0 HG13 VAL A 25 19.390 30.757 -8.717 1.00 55.03 H new ATOM 0 HG21 VAL A 25 17.286 28.649 -9.527 1.00 3.44 H new ATOM 0 HG22 VAL A 25 18.946 28.242 -9.029 1.00 3.44 H new ATOM 0 HG23 VAL A 25 17.559 27.515 -8.183 1.00 3.44 H new ATOM 362 N ALA A 26 17.826 30.496 -4.648 1.00 4.04 N ATOM 363 CA ALA A 26 17.706 31.584 -3.685 1.00 25.11 C ATOM 364 C ALA A 26 18.655 31.383 -2.508 1.00 62.31 C ATOM 365 O ALA A 26 19.164 32.347 -1.937 1.00 61.31 O ATOM 366 CB ALA A 26 16.271 31.699 -3.194 1.00 72.42 C ATOM 0 H ALA A 26 17.100 29.784 -4.572 1.00 4.04 H new ATOM 0 HA ALA A 26 17.982 32.511 -4.187 1.00 25.11 H new ATOM 0 HB1 ALA A 26 16.197 32.515 -2.476 1.00 72.42 H new ATOM 0 HB2 ALA A 26 15.612 31.898 -4.039 1.00 72.42 H new ATOM 0 HB3 ALA A 26 15.975 30.766 -2.715 1.00 72.42 H new ATOM 372 N ALA A 27 18.888 30.124 -2.150 1.00 40.12 N ATOM 373 CA ALA A 27 19.777 29.797 -1.042 1.00 73.12 C ATOM 374 C ALA A 27 21.186 30.322 -1.295 1.00 52.01 C ATOM 375 O ALA A 27 21.976 30.478 -0.364 1.00 43.34 O ATOM 376 CB ALA A 27 19.805 28.293 -0.815 1.00 32.24 C ATOM 0 H ALA A 27 18.473 29.314 -2.611 1.00 40.12 H new ATOM 0 HA ALA A 27 19.393 30.282 -0.145 1.00 73.12 H new ATOM 0 HB1 ALA A 27 20.473 28.063 0.015 1.00 32.24 H new ATOM 0 HB2 ALA A 27 18.800 27.942 -0.581 1.00 32.24 H new ATOM 0 HB3 ALA A 27 20.162 27.796 -1.717 1.00 32.24 H new ATOM 382 N TRP A 28 21.493 30.592 -2.558 1.00 65.35 N ATOM 383 CA TRP A 28 22.809 31.099 -2.933 1.00 73.22 C ATOM 384 C TRP A 28 23.098 32.425 -2.240 1.00 4.42 C ATOM 385 O TRP A 28 24.256 32.784 -2.021 1.00 71.41 O ATOM 386 CB TRP A 28 22.898 31.272 -4.450 1.00 61.23 C ATOM 387 CG TRP A 28 24.211 31.831 -4.908 1.00 1.20 C ATOM 388 CD1 TRP A 28 25.456 31.406 -4.541 1.00 32.11 C ATOM 389 CD2 TRP A 28 24.409 32.920 -5.816 1.00 54.14 C ATOM 390 NE1 TRP A 28 26.415 32.165 -5.166 1.00 64.14 N ATOM 391 CE2 TRP A 28 25.799 33.100 -5.955 1.00 31.01 C ATOM 392 CE3 TRP A 28 23.547 33.759 -6.528 1.00 11.23 C ATOM 393 CZ2 TRP A 28 26.344 34.085 -6.774 1.00 73.15 C ATOM 394 CZ3 TRP A 28 24.089 34.736 -7.340 1.00 42.54 C ATOM 395 CH2 TRP A 28 25.477 34.892 -7.459 1.00 54.41 C ATOM 0 H TRP A 28 20.850 30.469 -3.340 1.00 65.35 H new ATOM 0 HA TRP A 28 23.556 30.373 -2.613 1.00 73.22 H new ATOM 0 HB2 TRP A 28 22.736 30.306 -4.929 1.00 61.23 H new ATOM 0 HB3 TRP A 28 22.095 31.931 -4.781 1.00 61.23 H new ATOM 0 HD1 TRP A 28 25.657 30.593 -3.859 1.00 32.11 H new ATOM 0 HE1 TRP A 28 27.423 32.051 -5.060 1.00 64.14 H new ATOM 0 HE3 TRP A 28 22.476 33.645 -6.445 1.00 11.23 H new ATOM 0 HZ2 TRP A 28 27.413 34.208 -6.865 1.00 73.15 H new ATOM 0 HZ3 TRP A 28 23.432 35.391 -7.893 1.00 42.54 H new ATOM 0 HH2 TRP A 28 25.870 35.664 -8.104 1.00 54.41 H new ATOM 406 N LYS A 29 22.040 33.152 -1.896 1.00 23.44 N ATOM 407 CA LYS A 29 22.180 34.439 -1.225 1.00 65.22 C ATOM 408 C LYS A 29 22.602 34.252 0.229 1.00 64.03 C ATOM 409 O LYS A 29 23.323 35.079 0.787 1.00 41.11 O ATOM 410 CB LYS A 29 20.864 35.217 -1.289 1.00 60.54 C ATOM 411 CG LYS A 29 19.802 34.694 -0.338 1.00 31.04 C ATOM 412 CD LYS A 29 18.402 34.933 -0.878 1.00 42.33 C ATOM 413 CE LYS A 29 17.800 36.213 -0.320 1.00 2.54 C ATOM 414 NZ LYS A 29 16.432 36.461 -0.852 1.00 15.12 N ATOM 0 H LYS A 29 21.075 32.871 -2.071 1.00 23.44 H new ATOM 0 HA LYS A 29 22.956 35.006 -1.740 1.00 65.22 H new ATOM 0 HB2 LYS A 29 21.060 36.265 -1.061 1.00 60.54 H new ATOM 0 HB3 LYS A 29 20.478 35.179 -2.308 1.00 60.54 H new ATOM 0 HG2 LYS A 29 19.952 33.627 -0.175 1.00 31.04 H new ATOM 0 HG3 LYS A 29 19.907 35.183 0.631 1.00 31.04 H new ATOM 0 HD2 LYS A 29 18.435 34.990 -1.966 1.00 42.33 H new ATOM 0 HD3 LYS A 29 17.763 34.088 -0.622 1.00 42.33 H new ATOM 0 HE2 LYS A 29 17.761 36.152 0.768 1.00 2.54 H new ATOM 0 HE3 LYS A 29 18.445 37.056 -0.569 1.00 2.54 H new ATOM 0 HZ1 LYS A 29 16.057 37.343 -0.448 1.00 15.12 H new ATOM 0 HZ2 LYS A 29 16.472 36.545 -1.888 1.00 15.12 H new ATOM 0 HZ3 LYS A 29 15.810 35.669 -0.593 1.00 15.12 H new ATOM 428 N SER A 30 22.150 33.160 0.836 1.00 72.42 N ATOM 429 CA SER A 30 22.479 32.866 2.226 1.00 72.43 C ATOM 430 C SER A 30 23.984 32.687 2.402 1.00 52.33 C ATOM 431 O SER A 30 24.756 32.888 1.466 1.00 61.23 O ATOM 432 CB SER A 30 21.747 31.605 2.689 1.00 33.15 C ATOM 433 OG SER A 30 22.290 31.117 3.904 1.00 42.20 O ATOM 0 H SER A 30 21.555 32.464 0.387 1.00 72.42 H new ATOM 0 HA SER A 30 22.157 33.710 2.836 1.00 72.43 H new ATOM 0 HB2 SER A 30 20.688 31.824 2.823 1.00 33.15 H new ATOM 0 HB3 SER A 30 21.819 30.836 1.920 1.00 33.15 H new ATOM 0 HG SER A 30 21.804 30.312 4.180 1.00 42.20 H new TER 439 SER A 30